[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate

C18H18ClNO4 — CID 4103293

IUPAC[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO4/c1-3-23-16-7-5-4-6-15(16)20-17(21)12(2)24-18(22)13-8-10-14(19)11-9-13/h4-12H,3H2,1-2H3,(H,20,21)
InChIKeyKBIOGVZCWOCCBS-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.92
Rot. Bonds6

About [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate (PubChem CID 4103293) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
PubChem CID4103293
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO4/c1-3-23-16-7-5-4-6-15(16)20-17(21)12(2)24-18(22)13-8-10-14(19)11-9-13/h4-12H,3H2,1-2H3,(H,20,21)
InChIKeyKBIOGVZCWOCCBS-UHFFFAOYSA-N
XLogP3.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(piperidin-1-ylmethyl)benzoate
CID 27110204
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383460
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55425061
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 46618850
3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide
CID 51086465
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46624598
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8995275
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 2629891
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 55703850

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate (CID 4103293) is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The canonical SMILES for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate is CCOc1ccccc1NC(=O)C(C)OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The InChIKey is KBIOGVZCWOCCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-3-23-16-7-5-4-6-15(16)20-17(21)12(2)24-18(22)13-8-10-14(19)11-9-13/h4-12H,3H2,1-2H3,(H,20,21).
What are the key properties of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate has a molecular weight of 347.80 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 4103293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).